2-(4-amino-3-methylsulfanylphenyl)butanoic acid

C11H15NO2S — CID 116998585

IUPAC2-(4-amino-3-methylsulfanylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc(N)c(SC)c1
InChIInChI=1S/C11H15NO2S/c1-3-8(11(13)14)7-4-5-9(12)10(6-7)15-2/h4-6,8H,3,12H2,1-2H3,(H,13,14)
InChIKeyZBFMPYBDZCYZII-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.57
Rot. Bonds4

About 2-(4-amino-3-methylsulfanylphenyl)butanoic acid

2-(4-amino-3-methylsulfanylphenyl)butanoic acid (PubChem CID 116998585) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-(4-amino-3-methylsulfanylphenyl)butanoic acid.

Molecular Properties

Compound Name2-(4-amino-3-methylsulfanylphenyl)butanoic acid
PubChem CID116998585
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-(4-amino-3-methylsulfanylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc(N)c(SC)c1
InChIInChI=1S/C11H15NO2S/c1-3-8(11(13)14)7-4-5-9(12)10(6-7)15-2/h4-6,8H,3,12H2,1-2H3,(H,13,14)
InChIKeyZBFMPYBDZCYZII-UHFFFAOYSA-N
XLogP2.57
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-3-fluorophenyl)butanoic acid
CID 67087857
2-(3-amino-4-methylphenyl)butanoic acid
CID 130134794
2-methylsulfanyl-4-propan-2-ylaniline
CID 18427733
1-(4-amino-3-methylsulfanylphenyl)ethanone
CID 116998547
2-naphthalen-2-ylbutanoic acid
CID 27266
2-(3-fluoro-4-propan-2-ylphenyl)butanoic acid
CID 84789733
2-(4-benzoylphenyl)butanoic acid
CID 22621594
2-(3-cyano-4-hydroxyphenyl)butanoic acid
CID 84778234
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
2-(4-sulfanylphenyl)butanoic acid
CID 19823895
2-[4-(1-fluoroethyl)phenyl]butanoic acid
CID 175420495
3-(2-amino-5-methylphenyl)sulfanyl-2-phenylpropanoic acid
CID 79142191

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-methylsulfanylphenyl)butanoic acid?
The IUPAC name of 2-(4-amino-3-methylsulfanylphenyl)butanoic acid (CID 116998585) is 2-(4-amino-3-methylsulfanylphenyl)butanoic acid.
What is the SMILES notation for 2-(4-amino-3-methylsulfanylphenyl)butanoic acid?
The canonical SMILES for 2-(4-amino-3-methylsulfanylphenyl)butanoic acid is CCC(C(=O)O)c1ccc(N)c(SC)c1.
What is the InChIKey of 2-(4-amino-3-methylsulfanylphenyl)butanoic acid?
The InChIKey is ZBFMPYBDZCYZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-3-8(11(13)14)7-4-5-9(12)10(6-7)15-2/h4-6,8H,3,12H2,1-2H3,(H,13,14).
What are the key properties of 2-(4-amino-3-methylsulfanylphenyl)butanoic acid?
2-(4-amino-3-methylsulfanylphenyl)butanoic acid has a molecular weight of 225.31 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-methylsulfanylphenyl)butanoic acid is sourced from PubChem (CID 116998585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).